Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1021869-29-3 / methyl 2-(triazol-1-yl)acetate
Basic Information
CAS
1021869-29-3
Multi CAS
No
Molecular Formula
C5H7N3O2
Molecular Weight
141.130000
Exact Mass
141.053826
SMILES
COC(=O)CN1C=CN=N1
InChI
InChI=1S/C5H7N3O2/c1-10-5(9)4-8-3-2-6-7-8/h2-3H,4H2,1H3
InChIKey
DWFPKOHATFOSKS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
32.04
TPSA
57.01
LogP / Solubility
WLOGP
-0.55
MLOGP
-0.49
XLogP3
-0.3
Consensus LogP
-0.45
Log S (ESOL)
-0.61
Class (ESOL)
Very soluble
Log S (Ali)
-0.32
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.36
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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